N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 551792
• 分子式: C22H24N4O6S
• 平均质量: 472.51416
• 单一同位素质量: 472.14165551
• SMILES: S(=O)(=O)(Nc1c(c2nc(c(o2)C)CNC(=O)c2cc3c(OCCO3)cc2)cccc1)N(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)N(C)C
• InChI: InChI=1S/C22H24N4O6S/c1-14-18(13-23-21(27)15-8-9-19-20(12-15)31-11-10-30-19)24-22(32-14)16-6-4-5-7-17(16)25-33(28,29)26(2)3/h4-9,12,25H,10-11,13H2,1-3H3,(H,23,27)
• InChIKey: YVGRTORQBZFCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[(2-{2-[(dimethylsulfamoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{[2-(2-{[(dimethylamino)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.751118
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8970783
• LogD (pH = 7.4): 0.880569
• Log P: 0.8972996
• 摩尔折射率: 131.2929 cm^3
• 极化性: 47.503582 Å^3
• 极化表面积: 123.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.96
• 极化表面积: 123.0 Å^2
• 可自由旋转的化学键: 5